[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C16H19NO5 — CID 2100123

IUPAC[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)c(OC)c1
InChIInChI=1S/C16H19NO5/c1-20-13-7-3-11(14(9-13)21-2)4-8-16(19)22-10-15(18)17-12-5-6-12/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,17,18)/b8-4+
InChIKeyOHHKRXYDVQUILO-XBXARRHUSA-N
MW305.33 g/mol
LogP1.54
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 2100123) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID2100123
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)c(OC)c1
InChIInChI=1S/C16H19NO5/c1-20-13-7-3-11(14(9-13)21-2)4-8-16(19)22-10-15(18)17-12-5-6-12/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,17,18)/b8-4+
InChIKeyOHHKRXYDVQUILO-XBXARRHUSA-N
XLogP1.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 2100123) is [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)NC2CC2)c(OC)c1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is OHHKRXYDVQUILO-XBXARRHUSA-N. The full InChI is InChI=1S/C16H19NO5/c1-20-13-7-3-11(14(9-13)21-2)4-8-16(19)22-10-15(18)17-12-5-6-12/h3-4,7-9,12H,5-6,10H2,1-2H3,(H,17,18)/b8-4+.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 305.33 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2100123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).